4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

C14H18F6O6S2 — CID 58195691

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C14H18F6O6S2/c1-7(26-12(21)10-6-8-2-3-9(10)5-8)4-11(27(22,23)13(15,16)17)28(24,25)14(18,19)20/h7-11H,2-6H2,1H3
InChIKeyFQEQFMKHBMCIFS-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.94
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58195691) has the molecular formula C14H18F6O6S2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58195691
Molecular FormulaC14H18F6O6S2
Molecular Weight460.41 g/mol
Exact Mass460.04
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C14H18F6O6S2/c1-7(26-12(21)10-6-8-2-3-9(10)5-8)4-11(27(22,23)13(15,16)17)28(24,25)14(18,19)20/h7-11H,2-6H2,1H3
InChIKeyFQEQFMKHBMCIFS-UHFFFAOYSA-N
XLogP2.94
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(methanesulfonamido)propan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98787940
1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 71851835
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 58193476
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 58195706
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 124725281
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98621065
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98875372

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (CID 58195691) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1CC2CCC1C2.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FQEQFMKHBMCIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O6S2/c1-7(26-12(21)10-6-8-2-3-9(10)5-8)4-11(27(22,23)13(15,16)17)28(24,25)14(18,19)20/h7-11H,2-6H2,1H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 460.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58195691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).